1-(cyclohexylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 442221
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3cnccc3)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H34N4O2/c28-22-9-8-21(18-27(22)17-19-5-2-1-3-6-19)23(29)26-13-11-25(12-14-26)16-20-7-4-10-24-15-20/h4,7,10,15,19,21H,1-3,5-6,8-9,11-14,16-18H2
• InChIKey: DSSQJSMZDCVTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(3-pyridinylmethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6631035
• LogD (pH = 7.4): 1.5382438
• Log P: 1.5759004
• 摩尔折射率: 113.7079 cm^3
• 极化性: 44.33174 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.08
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5